REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x1x_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.950 176.000 -0.083 0.000 1.003 2 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 2 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 3 V N 3.318 123.175 119.914 -0.095 0.000 2.432 3 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 3 V C 0.137 176.157 176.094 -0.122 0.000 1.043 3 V CA -0.102 62.116 62.300 -0.136 0.000 0.925 3 V CB 1.092 32.828 31.823 -0.144 0.000 0.985 3 V HN 0.549 nan 8.190 nan 0.000 0.466 4 I N 6.405 126.883 120.570 -0.154 0.000 2.388 4 I HA 0.364 4.534 4.170 -0.000 0.000 0.281 4 I C 0.376 176.439 176.117 -0.089 0.000 1.046 4 I CA -0.179 61.063 61.300 -0.096 0.000 1.187 4 I CB 0.789 38.732 38.000 -0.096 0.000 1.351 4 I HN 0.768 nan 8.210 nan 0.000 0.472 5 N N 3.257 121.915 118.700 -0.069 0.000 2.240 5 N HA 0.031 4.771 4.740 -0.000 0.000 0.240 5 N C 0.018 175.493 175.510 -0.058 0.000 1.277 5 N CA -0.345 52.680 53.050 -0.041 0.000 0.873 5 N CB 0.372 38.794 38.487 -0.108 0.000 1.222 5 N HN 0.471 nan 8.380 nan 0.000 0.507 6 T N -2.858 111.670 114.554 -0.043 0.000 2.934 6 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 6 T C 0.976 175.662 174.700 -0.022 0.000 1.005 6 T CA -0.603 61.452 62.100 -0.074 0.000 1.041 6 T CB 0.765 69.635 68.868 0.003 0.000 1.042 6 T HN -0.159 nan 8.240 nan 0.000 0.505 7 F N 0.860 120.852 119.950 0.071 0.000 2.043 7 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 7 F C 2.381 178.225 175.800 0.073 0.000 1.121 7 F CA 1.937 59.981 58.000 0.072 0.000 1.199 7 F CB -0.768 38.265 39.000 0.056 0.000 0.968 7 F HN 0.676 nan 8.300 nan 0.000 0.478 8 D N -0.445 120.114 120.400 0.266 0.000 2.097 8 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 8 D C 2.504 178.894 176.300 0.149 0.000 0.989 8 D CA 1.568 55.670 54.000 0.171 0.000 0.827 8 D CB -0.814 40.061 40.800 0.126 0.000 0.966 8 D HN 0.203 nan 8.370 nan 0.000 0.456 9 G N 0.091 108.970 108.800 0.132 0.000 2.480 9 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 9 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 9 G C 1.842 176.845 174.900 0.173 0.000 1.200 9 G CA 1.323 46.502 45.100 0.132 0.000 0.782 9 G HN 0.304 nan 8.290 nan 0.000 0.554 10 V N 1.607 121.614 119.914 0.155 0.000 2.407 10 V HA -0.097 4.022 4.120 -0.000 0.000 0.248 10 V C 3.322 179.526 176.094 0.182 0.000 1.055 10 V CA 1.926 64.324 62.300 0.162 0.000 1.049 10 V CB -0.910 30.989 31.823 0.128 0.000 0.662 10 V HN 0.502 nan 8.190 nan 0.000 0.455 11 A N -0.079 122.853 122.820 0.187 0.000 1.883 11 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 11 A C 2.241 179.920 177.584 0.158 0.000 1.186 11 A CA 2.085 54.230 52.037 0.180 0.000 0.624 11 A CB -0.711 18.397 19.000 0.179 0.000 0.822 11 A HN 0.596 nan 8.150 nan 0.000 0.444 12 D N -2.069 118.423 120.400 0.154 0.000 2.144 12 D HA -0.191 4.448 4.640 -0.000 0.000 0.199 12 D C 1.724 178.113 176.300 0.150 0.000 0.984 12 D CA 1.430 55.504 54.000 0.123 0.000 0.834 12 D CB -0.131 40.736 40.800 0.111 0.000 0.955 12 D HN 0.518 nan 8.370 nan 0.000 0.465 13 Y N 1.220 121.581 120.300 0.102 0.000 2.200 13 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 13 Y C 2.357 178.340 175.900 0.138 0.000 1.137 13 Y CA 1.106 59.307 58.100 0.168 0.000 1.163 13 Y CB -0.332 38.198 38.460 0.116 0.000 0.988 13 Y HN -0.069 nan 8.280 nan 0.000 0.518 14 L N -0.170 121.217 121.223 0.273 0.000 2.046 14 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 14 L C 2.613 179.479 176.870 -0.006 0.000 1.077 14 L CA 1.722 56.630 54.840 0.113 0.000 0.747 14 L CB -0.574 41.520 42.059 0.058 0.000 0.896 14 L HN 0.271 nan 8.230 nan 0.000 0.432 15 Q N -0.819 119.007 119.800 0.044 0.000 2.170 15 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 15 Q C 1.984 177.917 176.000 -0.112 0.000 0.976 15 Q CA 1.959 57.770 55.803 0.014 0.000 0.858 15 Q CB 0.135 28.897 28.738 0.040 0.000 0.907 15 Q HN 0.494 nan 8.270 nan 0.000 0.433 16 T N -1.060 113.373 114.554 -0.203 0.000 2.901 16 T HA -0.045 4.305 4.350 -0.000 0.000 0.252 16 T C 0.976 175.276 174.700 -0.666 0.000 1.035 16 T CA 0.882 62.712 62.100 -0.449 0.000 1.142 16 T CB -0.158 68.397 68.868 -0.521 0.000 0.869 16 T HN 0.317 nan 8.240 nan 0.000 0.442 17 Y N -0.053 119.979 120.300 -0.447 0.000 2.510 17 Y HA 0.277 4.827 4.550 -0.000 0.000 0.273 17 Y C 0.667 176.386 175.900 -0.301 0.000 1.119 17 Y CA -0.196 57.661 58.100 -0.405 0.000 1.286 17 Y CB -0.215 37.953 38.460 -0.486 0.000 1.061 17 Y HN 0.367 nan 8.280 nan 0.000 0.542 18 H N 0.931 119.715 119.070 -0.477 0.000 2.819 18 H HA -0.167 4.389 4.556 -0.000 0.000 0.323 18 H C -0.469 174.693 175.328 -0.277 0.000 1.243 18 H CA 0.603 56.025 56.048 -1.043 0.000 1.163 18 H CB -1.359 27.758 29.762 -1.076 0.000 1.493 18 H HN 0.430 nan 8.280 nan 0.000 0.434 19 K N -1.014 119.445 120.400 0.098 0.000 2.818 19 K HA 0.376 4.696 4.320 -0.000 0.000 0.287 19 K C -1.249 175.491 176.600 0.233 0.000 1.061 19 K CA -1.028 55.405 56.287 0.243 0.000 0.858 19 K CB 1.205 33.852 32.500 0.245 0.000 1.456 19 K HN 0.007 nan 8.250 nan 0.000 0.364 20 L N 1.861 123.144 121.223 0.100 0.000 2.453 20 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 20 L C -1.721 175.103 176.870 -0.077 0.000 1.179 20 L CA -1.743 53.086 54.840 -0.017 0.000 0.813 20 L CB 0.422 42.422 42.059 -0.097 0.000 1.110 20 L HN 0.617 nan 8.230 nan 0.000 0.466 21 P HA 0.062 nan 4.420 nan 0.000 0.274 21 P C -0.537 176.635 177.300 -0.214 0.000 1.256 21 P CA -0.370 62.288 63.100 -0.738 0.000 0.795 21 P CB 0.684 31.841 31.700 -0.904 0.000 1.038 22 D N -0.418 119.855 120.400 -0.213 0.000 2.265 22 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 22 D C 1.393 177.620 176.300 -0.122 0.000 0.977 22 D CA 1.041 54.975 54.000 -0.109 0.000 0.871 22 D CB -0.505 40.239 40.800 -0.095 0.000 0.925 22 D HN 0.477 nan 8.370 nan 0.000 0.485 23 N N -0.135 118.432 118.700 -0.222 0.000 2.501 23 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 23 N C -0.575 174.672 175.510 -0.438 0.000 1.213 23 N CA 0.144 53.004 53.050 -0.317 0.000 0.864 23 N CB -0.073 38.175 38.487 -0.399 0.000 0.999 23 N HN 0.162 nan 8.380 nan 0.000 0.454 24 Y N 1.181 121.426 120.300 -0.091 0.000 2.429 24 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 24 Y C 0.431 176.299 175.900 -0.053 0.000 1.004 24 Y CA -1.242 56.816 58.100 -0.070 0.000 1.075 24 Y CB 1.642 40.071 38.460 -0.052 0.000 1.214 24 Y HN -0.014 nan 8.280 nan 0.000 0.455 25 I N -0.639 120.001 120.570 0.116 0.000 2.722 25 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 25 I C -0.191 175.943 176.117 0.028 0.000 1.161 25 I CA -1.143 60.184 61.300 0.045 0.000 1.032 25 I CB 2.178 40.167 38.000 -0.017 0.000 1.244 25 I HN 0.578 nan 8.210 nan 0.000 0.421 26 T N 0.947 115.528 114.554 0.046 0.000 2.802 26 T HA 0.266 4.616 4.350 -0.000 0.000 0.305 26 T C 0.833 175.552 174.700 0.031 0.000 1.053 26 T CA -0.262 61.869 62.100 0.050 0.000 1.058 26 T CB 1.109 70.020 68.868 0.072 0.000 0.988 26 T HN 0.831 nan 8.240 nan 0.000 0.539 27 K N 0.614 121.057 120.400 0.072 0.000 2.063 27 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 27 K C 2.710 179.456 176.600 0.242 0.000 1.048 27 K CA 1.450 57.844 56.287 0.178 0.000 0.928 27 K CB -0.519 32.161 32.500 0.300 0.000 0.713 27 K HN 0.640 nan 8.250 nan 0.000 0.442 28 S N 1.365 117.162 115.700 0.162 0.000 2.353 28 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 28 S C 1.830 176.507 174.600 0.127 0.000 1.035 28 S CA 1.593 59.875 58.200 0.137 0.000 1.025 28 S CB -0.158 63.099 63.200 0.094 0.000 0.902 28 S HN 0.294 nan 8.310 nan 0.000 0.440 29 E N 0.912 121.170 120.200 0.095 0.000 2.077 29 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 29 E C 2.453 179.106 176.600 0.087 0.000 0.989 29 E CA 1.090 57.535 56.400 0.075 0.000 0.800 29 E CB -0.375 29.355 29.700 0.051 0.000 0.746 29 E HN 0.662 nan 8.360 nan 0.000 0.452 30 A N 1.192 124.064 122.820 0.086 0.000 1.898 30 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 30 A C 2.115 179.879 177.584 0.300 0.000 1.181 30 A CA 1.526 53.622 52.037 0.097 0.000 0.620 30 A CB -0.473 18.432 19.000 -0.159 0.000 0.819 30 A HN 0.174 nan 8.150 nan 0.000 0.442 31 Q N -0.777 119.251 119.800 0.379 0.000 2.124 31 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 31 Q C 2.121 178.224 176.000 0.173 0.000 0.977 31 Q CA 1.371 57.358 55.803 0.308 0.000 0.850 31 Q CB -0.321 28.556 28.738 0.232 0.000 0.901 31 Q HN 0.663 nan 8.270 nan 0.000 0.429 32 A N -0.374 122.529 122.820 0.138 0.000 2.067 32 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 32 A C 1.586 179.222 177.584 0.086 0.000 1.158 32 A CA 0.830 52.922 52.037 0.092 0.000 0.661 32 A CB -0.098 18.946 19.000 0.074 0.000 0.801 32 A HN 0.331 nan 8.150 nan 0.000 0.452 33 L N -1.736 119.552 121.223 0.109 0.000 2.558 33 L HA 0.287 4.626 4.340 -0.000 0.000 0.225 33 L C 1.636 178.570 176.870 0.107 0.000 1.128 33 L CA 1.222 56.117 54.840 0.093 0.000 0.868 33 L CB -0.020 42.090 42.059 0.085 0.000 1.006 33 L HN 0.572 nan 8.230 nan 0.000 0.454 34 G N -2.568 106.311 108.800 0.133 0.000 2.159 34 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.170 34 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.170 34 G C -0.183 174.816 174.900 0.165 0.000 1.007 34 G CA -0.287 44.881 45.100 0.114 0.000 0.672 34 G HN 0.165 nan 8.290 nan 0.000 0.507 35 W N 1.489 122.802 121.300 0.022 0.000 2.253 35 W HA 0.549 5.209 4.660 -0.000 0.000 0.322 35 W C -0.313 176.225 176.519 0.032 0.000 1.342 35 W CA -0.517 56.843 57.345 0.026 0.000 1.218 35 W CB 1.013 30.487 29.460 0.023 0.000 1.205 35 W HN 0.297 nan 8.180 nan 0.000 0.551 36 V N 9.306 128.923 119.914 -0.495 0.000 2.398 36 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 36 V C 1.076 176.763 176.094 -0.677 0.000 1.014 36 V CA -0.205 61.758 62.300 -0.563 0.000 0.838 36 V CB 0.299 31.996 31.823 -0.210 0.000 1.018 36 V HN 0.902 nan 8.190 nan 0.000 0.432 37 A N 4.226 126.403 122.820 -1.072 0.000 1.894 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 37 A C 2.330 179.928 177.584 0.023 0.000 1.237 37 A CA 2.887 54.638 52.037 -0.477 0.000 0.660 37 A CB -0.732 18.030 19.000 -0.397 0.000 0.835 37 A HN 1.166 nan 8.150 nan 0.000 0.461 38 S N -0.403 115.282 115.700 -0.024 0.000 2.493 38 S HA -0.138 4.332 4.470 -0.000 0.000 0.243 38 S C 1.457 176.235 174.600 0.296 0.000 0.991 38 S CA 1.531 59.795 58.200 0.106 0.000 0.957 38 S CB -0.282 62.922 63.200 0.007 0.000 0.756 38 S HN 0.702 nan 8.310 nan 0.000 0.521 39 K N 0.609 121.123 120.400 0.190 0.000 2.352 39 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 39 K C 1.215 177.830 176.600 0.025 0.000 1.038 39 K CA 0.329 56.703 56.287 0.144 0.000 1.023 39 K CB -0.150 32.374 32.500 0.041 0.000 0.840 39 K HN 0.442 nan 8.250 nan 0.000 0.519 40 G N 3.926 112.790 108.800 0.106 0.000 2.341 40 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 40 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 40 G C 0.169 175.046 174.900 -0.038 0.000 1.021 40 G CA 0.716 45.741 45.100 -0.125 0.000 0.905 40 G HN 0.531 nan 8.290 nan 0.000 0.508 41 N N -0.323 118.460 118.700 0.138 0.000 2.295 41 N HA 0.165 4.905 4.740 -0.000 0.000 0.221 41 N C 1.720 177.372 175.510 0.237 0.000 1.129 41 N CA 0.186 53.315 53.050 0.132 0.000 0.836 41 N CB 0.272 38.819 38.487 0.100 0.000 1.040 41 N HN 0.409 nan 8.380 nan 0.000 0.494 42 L N 1.389 122.808 121.223 0.327 0.000 1.990 42 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 42 L C 2.364 179.297 176.870 0.104 0.000 1.072 42 L CA 2.102 57.035 54.840 0.155 0.000 0.755 42 L CB -0.955 41.044 42.059 -0.102 0.000 0.889 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 A N -1.028 121.869 122.820 0.128 0.000 1.933 43 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 43 A C 1.995 179.593 177.584 0.024 0.000 1.175 43 A CA 1.810 53.876 52.037 0.048 0.000 0.628 43 A CB -0.857 18.132 19.000 -0.019 0.000 0.814 43 A HN 0.592 nan 8.150 nan 0.000 0.444 44 D N -0.746 119.675 120.400 0.035 0.000 2.149 44 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 44 D C 1.685 178.006 176.300 0.035 0.000 0.990 44 D CA 1.456 55.471 54.000 0.025 0.000 0.839 44 D CB -0.108 40.708 40.800 0.027 0.000 0.948 44 D HN 0.245 nan 8.370 nan 0.000 0.460 45 V N -0.509 119.442 119.914 0.061 0.000 3.644 45 V HA 0.345 4.465 4.120 -0.000 0.000 0.267 45 V C 0.203 176.322 176.094 0.042 0.000 1.277 45 V CA 0.636 62.973 62.300 0.062 0.000 1.096 45 V CB 0.479 32.364 31.823 0.103 0.000 0.828 45 V HN 0.166 nan 8.190 nan 0.000 0.446 46 A N 1.840 124.677 122.820 0.027 0.000 3.307 46 A HA 0.523 4.843 4.320 -0.000 0.000 0.289 46 A C -2.920 174.657 177.584 -0.012 0.000 1.138 46 A CA -0.835 51.201 52.037 -0.001 0.000 0.860 46 A CB 0.405 19.392 19.000 -0.023 0.000 1.318 46 A HN 0.216 nan 8.150 nan 0.000 0.551 47 P HA 0.258 nan 4.420 nan 0.000 0.268 47 P C 1.053 178.322 177.300 -0.051 0.000 1.204 47 P CA 1.957 65.038 63.100 -0.032 0.000 0.768 47 P CB 1.051 32.732 31.700 -0.033 0.000 0.842 48 G N 1.667 110.426 108.800 -0.068 0.000 2.179 48 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 48 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 48 G C 0.233 175.063 174.900 -0.116 0.000 0.977 48 G CA 0.055 45.098 45.100 -0.095 0.000 0.641 48 G HN 0.554 nan 8.290 nan 0.000 0.533 49 K N 0.266 120.616 120.400 -0.082 0.000 2.139 49 K HA 0.836 5.156 4.320 -0.000 0.000 0.243 49 K C -0.121 176.432 176.600 -0.078 0.000 0.983 49 K CA -0.334 55.881 56.287 -0.120 0.000 0.890 49 K CB 1.708 34.146 32.500 -0.102 0.000 1.090 49 K HN 0.167 nan 8.250 nan 0.000 0.445 50 S N 0.333 115.924 115.700 -0.182 0.000 2.556 50 S HA 0.436 4.906 4.470 -0.000 0.000 0.271 50 S C -0.627 173.916 174.600 -0.095 0.000 1.135 50 S CA -0.749 57.359 58.200 -0.154 0.000 0.858 50 S CB 1.324 64.447 63.200 -0.128 0.000 1.114 50 S HN 0.345 nan 8.310 nan 0.000 0.468 51 I N 2.211 122.656 120.570 -0.207 0.000 2.588 51 I HA 0.553 4.723 4.170 -0.000 0.000 0.283 51 I C 0.937 177.127 176.117 0.121 0.000 1.119 51 I CA 1.206 62.426 61.300 -0.132 0.000 1.419 51 I CB 0.301 38.149 38.000 -0.253 0.000 1.394 51 I HN 0.790 nan 8.210 nan 0.000 0.562 52 G N 2.544 111.414 108.800 0.116 0.000 2.442 52 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 52 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 52 G C -0.051 174.884 174.900 0.058 0.000 1.564 52 G CA -0.051 45.068 45.100 0.032 0.000 0.828 52 G HN 1.057 nan 8.290 nan 0.000 0.571 53 G N -0.035 108.818 108.800 0.090 0.000 2.195 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.224 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.224 53 G C 0.003 174.970 174.900 0.112 0.000 0.990 53 G CA 0.460 45.653 45.100 0.156 0.000 0.639 53 G HN 0.836 nan 8.290 nan 0.000 0.514 54 D N 0.478 120.934 120.400 0.094 0.000 2.344 54 D HA 0.437 5.077 4.640 -0.000 0.000 0.244 54 D C 0.954 177.297 176.300 0.073 0.000 1.134 54 D CA -0.163 53.888 54.000 0.084 0.000 0.930 54 D CB 0.956 41.816 40.800 0.100 0.000 1.175 54 D HN 0.147 nan 8.370 nan 0.000 0.437 55 I N 1.232 121.835 120.570 0.055 0.000 2.648 55 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 55 I C 0.249 176.426 176.117 0.100 0.000 1.153 55 I CA 0.249 61.576 61.300 0.045 0.000 1.426 55 I CB -0.095 37.909 38.000 0.008 0.000 1.381 55 I HN 0.150 nan 8.210 nan 0.000 0.571 56 F N 5.552 125.482 119.950 -0.032 0.000 2.388 56 F HA 0.333 4.860 4.527 -0.000 0.000 0.358 56 F C 1.131 176.901 175.800 -0.049 0.000 1.122 56 F CA -0.187 57.787 58.000 -0.044 0.000 1.056 56 F CB 1.190 40.168 39.000 -0.037 0.000 1.155 56 F HN 0.474 nan 8.300 nan 0.000 0.461 57 S N 3.990 119.314 115.700 -0.627 0.000 2.603 57 S HA -0.092 4.378 4.470 -0.000 0.000 0.220 57 S C 0.686 174.897 174.600 -0.647 0.000 0.967 57 S CA 0.423 58.328 58.200 -0.491 0.000 0.920 57 S CB -0.853 62.140 63.200 -0.345 0.000 0.773 57 S HN 0.784 nan 8.310 nan 0.000 0.529 58 N N 1.906 119.839 118.700 -1.279 0.000 2.707 58 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 58 N C 0.646 175.864 175.510 -0.487 0.000 0.998 58 N CA 0.307 52.849 53.050 -0.848 0.000 0.751 58 N CB -1.009 37.199 38.487 -0.464 0.000 0.920 58 N HN 0.457 nan 8.380 nan 0.000 0.539 59 R N 0.039 120.232 120.500 -0.511 0.000 2.226 59 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 59 R C 0.809 176.997 176.300 -0.185 0.000 1.161 59 R CA 1.613 57.535 56.100 -0.298 0.000 0.997 59 R CB -0.067 30.062 30.300 -0.284 0.000 0.870 59 R HN 0.571 nan 8.270 nan 0.000 0.465 60 E N -0.839 119.269 120.200 -0.154 0.000 2.558 60 E HA 0.107 4.457 4.350 -0.000 0.000 0.205 60 E C 0.374 176.928 176.600 -0.077 0.000 1.006 60 E CA 0.108 56.461 56.400 -0.079 0.000 0.961 60 E CB 1.106 30.794 29.700 -0.020 0.000 1.044 60 E HN 0.449 nan 8.360 nan 0.000 0.465 61 G N 2.359 111.083 108.800 -0.126 0.000 2.233 61 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.270 61 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.270 61 G C 0.909 175.732 174.900 -0.129 0.000 1.011 61 G CA 1.043 46.069 45.100 -0.123 0.000 0.762 61 G HN 0.283 nan 8.290 nan 0.000 0.511 62 K N -0.960 119.357 120.400 -0.138 0.000 2.097 62 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 62 K C 1.479 177.877 176.600 -0.335 0.000 1.050 62 K CA 0.589 56.804 56.287 -0.121 0.000 0.938 62 K CB -0.006 32.554 32.500 0.100 0.000 0.718 62 K HN 0.458 nan 8.250 nan 0.000 0.442 63 L N 2.975 123.833 121.223 -0.608 0.000 2.395 63 L HA 0.158 4.498 4.340 -0.000 0.000 0.269 63 L C -2.037 174.604 176.870 -0.383 0.000 1.133 63 L CA -2.185 52.146 54.840 -0.848 0.000 0.812 63 L CB 0.294 41.411 42.059 -1.571 0.000 1.125 63 L HN 0.001 nan 8.230 nan 0.000 0.452 64 P HA 0.032 nan 4.420 nan 0.000 0.265 64 P C -0.239 177.167 177.300 0.176 0.000 1.222 64 P CA -0.061 63.056 63.100 0.029 0.000 0.767 64 P CB 0.578 32.337 31.700 0.098 0.000 0.801 65 G N 3.021 111.880 108.800 0.099 0.000 2.425 65 G HA2 0.533 4.493 3.960 -0.000 0.000 0.302 65 G HA3 0.533 4.493 3.960 -0.000 0.000 0.302 65 G C -0.884 174.050 174.900 0.056 0.000 1.159 65 G CA -0.453 44.714 45.100 0.112 0.000 0.865 65 G HN 0.584 nan 8.290 nan 0.000 0.515 66 K N 0.170 120.584 120.400 0.023 0.000 2.546 66 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 66 K C -0.545 176.033 176.600 -0.037 0.000 0.937 66 K CA -0.633 55.645 56.287 -0.014 0.000 0.833 66 K CB 2.003 34.483 32.500 -0.034 0.000 1.378 66 K HN 0.538 nan 8.250 nan 0.000 0.432 67 S N 1.489 117.170 115.700 -0.033 0.000 2.515 67 S HA 0.326 4.796 4.470 -0.000 0.000 0.285 67 S C 0.990 175.556 174.600 -0.057 0.000 1.265 67 S CA 1.740 59.917 58.200 -0.038 0.000 1.079 67 S CB -0.401 62.782 63.200 -0.028 0.000 0.877 67 S HN 0.968 nan 8.310 nan 0.000 0.493 68 G N 4.156 112.916 108.800 -0.067 0.000 2.175 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 68 G C 0.122 174.941 174.900 -0.135 0.000 0.982 68 G CA 0.300 45.350 45.100 -0.085 0.000 0.641 68 G HN 0.872 nan 8.290 nan 0.000 0.527 69 R N 1.333 121.738 120.500 -0.158 0.000 2.254 69 R HA 0.567 4.907 4.340 -0.000 0.000 0.318 69 R C 0.212 176.335 176.300 -0.295 0.000 1.031 69 R CA 0.509 56.444 56.100 -0.276 0.000 0.905 69 R CB 0.559 30.681 30.300 -0.296 0.000 1.050 69 R HN 0.339 nan 8.270 nan 0.000 0.456 70 T N 0.653 114.973 114.554 -0.390 0.000 2.887 70 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 70 T C -0.803 173.627 174.700 -0.449 0.000 1.021 70 T CA -0.789 61.138 62.100 -0.289 0.000 1.000 70 T CB 1.045 69.803 68.868 -0.182 0.000 1.034 70 T HN 0.572 nan 8.240 nan 0.000 0.467 71 W N 0.673 121.875 121.300 -0.162 0.000 2.647 71 W HA 0.758 5.418 4.660 -0.000 0.000 0.353 71 W C 0.553 176.948 176.519 -0.207 0.000 1.080 71 W CA -1.003 56.232 57.345 -0.183 0.000 1.208 71 W CB 1.768 31.222 29.460 -0.011 0.000 1.396 71 W HN 0.597 nan 8.180 nan 0.000 0.573 72 R N 0.911 121.318 120.500 -0.155 0.000 2.855 72 R HA 0.562 4.902 4.340 -0.000 0.000 0.266 72 R C -0.950 175.175 176.300 -0.292 0.000 1.034 72 R CA -1.210 54.717 56.100 -0.289 0.000 0.944 72 R CB 2.652 32.602 30.300 -0.583 0.000 1.219 72 R HN 0.655 nan 8.270 nan 0.000 0.474 73 E N 0.028 120.188 120.200 -0.065 0.000 2.446 73 E HA 0.824 5.174 4.350 -0.000 0.000 0.276 73 E C -1.713 174.957 176.600 0.117 0.000 0.969 73 E CA -1.239 55.184 56.400 0.039 0.000 0.800 73 E CB 2.300 32.037 29.700 0.062 0.000 1.341 73 E HN 0.602 nan 8.360 nan 0.000 0.460 74 A N 1.348 124.223 122.820 0.091 0.000 2.594 74 A HA 0.493 4.813 4.320 -0.000 0.000 0.295 74 A C -1.710 175.891 177.584 0.027 0.000 1.071 74 A CA -0.905 51.107 52.037 -0.041 0.000 0.685 74 A CB 1.571 20.328 19.000 -0.405 0.000 1.285 74 A HN 0.616 nan 8.150 nan 0.000 0.405 75 D N 0.971 121.434 120.400 0.105 0.000 2.345 75 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 75 D C -0.142 176.242 176.300 0.139 0.000 1.108 75 D CA 0.538 54.608 54.000 0.115 0.000 0.894 75 D CB 0.668 41.509 40.800 0.069 0.000 1.203 75 D HN 0.300 nan 8.370 nan 0.000 0.430 76 I N 1.853 122.418 120.570 -0.009 0.000 2.569 76 I HA 0.219 4.389 4.170 -0.000 0.000 0.296 76 I C 0.665 176.696 176.117 -0.144 0.000 1.028 76 I CA -0.504 60.684 61.300 -0.187 0.000 1.082 76 I CB 1.364 38.935 38.000 -0.716 0.000 1.264 76 I HN 0.609 nan 8.210 nan 0.000 0.429 77 N N 2.289 120.911 118.700 -0.131 0.000 2.878 77 N HA -0.287 4.453 4.740 -0.000 0.000 0.247 77 N C -0.363 175.146 175.510 -0.002 0.000 1.021 77 N CA 0.530 53.533 53.050 -0.078 0.000 0.873 77 N CB -1.066 37.371 38.487 -0.084 0.000 1.128 77 N HN 0.583 nan 8.380 nan 0.000 0.571 78 Y N 1.634 121.886 120.300 -0.079 0.000 2.335 78 Y HA 0.259 4.809 4.550 -0.000 0.000 0.331 78 Y C 1.614 177.463 175.900 -0.085 0.000 1.094 78 Y CA 1.109 59.171 58.100 -0.063 0.000 1.253 78 Y CB 0.846 39.275 38.460 -0.052 0.000 1.203 78 Y HN 0.177 nan 8.280 nan 0.000 0.508 79 T N -0.156 113.888 114.554 -0.851 0.000 3.221 79 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 79 T C 0.135 174.270 174.700 -0.942 0.000 0.988 79 T CA 0.494 62.203 62.100 -0.653 0.000 1.163 79 T CB -0.375 68.280 68.868 -0.355 0.000 1.098 79 T HN 0.672 nan 8.240 nan 0.000 0.422 80 S N -0.807 114.313 115.700 -0.965 0.000 2.611 80 S HA 0.681 5.151 4.470 -0.000 0.000 0.268 80 S C 0.366 174.788 174.600 -0.296 0.000 1.156 80 S CA -0.091 57.756 58.200 -0.589 0.000 0.817 80 S CB 1.121 64.155 63.200 -0.276 0.000 1.122 80 S HN 1.796 nan 8.310 nan 0.000 0.466 81 G N 0.520 109.271 108.800 -0.081 0.000 2.512 81 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.240 81 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.240 81 G C -0.798 174.122 174.900 0.033 0.000 1.246 81 G CA -0.171 44.850 45.100 -0.133 0.000 0.919 81 G HN 1.139 nan 8.290 nan 0.000 0.577 82 F N 2.349 122.432 119.950 0.221 0.000 2.399 82 F HA 0.598 5.125 4.527 -0.000 0.000 0.342 82 F C 1.701 177.668 175.800 0.278 0.000 1.106 82 F CA -0.297 57.840 58.000 0.228 0.000 1.196 82 F CB 0.757 39.837 39.000 0.133 0.000 1.163 82 F HN 0.473 nan 8.300 nan 0.000 0.547 83 R N 1.761 122.517 120.500 0.426 0.000 2.734 83 R HA 0.099 4.439 4.340 -0.000 0.000 0.266 83 R C 0.121 176.550 176.300 0.215 0.000 1.044 83 R CA -0.333 55.924 56.100 0.263 0.000 1.128 83 R CB 0.178 30.548 30.300 0.117 0.000 1.010 83 R HN 0.726 nan 8.270 nan 0.000 0.461 84 N N -0.915 117.889 118.700 0.174 0.000 2.717 84 N HA 0.056 4.796 4.740 -0.000 0.000 0.314 84 N C 0.050 175.571 175.510 0.019 0.000 1.324 84 N CA -0.665 52.438 53.050 0.088 0.000 0.902 84 N CB 0.278 38.821 38.487 0.092 0.000 1.126 84 N HN 0.457 nan 8.380 nan 0.000 0.579 85 S N -2.853 112.839 115.700 -0.012 0.000 2.582 85 S HA 0.211 4.681 4.470 -0.000 0.000 0.234 85 S C -0.788 173.810 174.600 -0.003 0.000 0.961 85 S CA -0.610 57.573 58.200 -0.029 0.000 0.953 85 S CB -0.664 62.504 63.200 -0.053 0.000 0.800 85 S HN 0.446 nan 8.310 nan 0.000 0.471 86 D N 2.570 122.985 120.400 0.025 0.000 2.233 86 D HA 0.506 5.146 4.640 -0.000 0.000 0.240 86 D C 0.029 176.344 176.300 0.025 0.000 1.074 86 D CA -0.210 53.828 54.000 0.063 0.000 0.838 86 D CB 1.018 41.838 40.800 0.032 0.000 1.124 86 D HN 0.177 nan 8.370 nan 0.000 0.475 87 R N 1.538 122.090 120.500 0.087 0.000 2.698 87 R HA 0.531 4.871 4.340 -0.000 0.000 0.275 87 R C -0.756 175.703 176.300 0.266 0.000 1.001 87 R CA -0.799 55.344 56.100 0.073 0.000 0.896 87 R CB 2.322 32.567 30.300 -0.093 0.000 1.218 87 R HN 0.452 nan 8.270 nan 0.000 0.462 88 I N 2.891 123.605 120.570 0.240 0.000 2.404 88 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 88 I C -1.032 175.247 176.117 0.270 0.000 0.992 88 I CA -0.954 60.552 61.300 0.343 0.000 1.149 88 I CB 0.995 39.193 38.000 0.330 0.000 1.315 88 I HN 0.258 nan 8.210 nan 0.000 0.446 89 L N 8.725 130.111 121.223 0.271 0.000 2.313 89 L HA 0.438 4.778 4.340 -0.000 0.000 0.283 89 L C -0.948 176.229 176.870 0.513 0.000 1.013 89 L CA -0.672 54.281 54.840 0.187 0.000 0.816 89 L CB 0.864 42.812 42.059 -0.185 0.000 1.236 89 L HN 0.549 nan 8.230 nan 0.000 0.419 90 Y N 0.343 120.878 120.300 0.393 0.000 2.477 90 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 90 Y C 0.141 176.066 175.900 0.043 0.000 0.981 90 Y CA -1.394 56.895 58.100 0.315 0.000 1.033 90 Y CB 1.283 39.877 38.460 0.224 0.000 1.245 90 Y HN 0.579 nan 8.280 nan 0.000 0.455 91 S N 0.494 115.905 115.700 -0.481 0.000 2.730 91 S HA 0.339 4.809 4.470 -0.000 0.000 0.284 91 S C 0.897 174.918 174.600 -0.964 0.000 1.153 91 S CA -0.143 57.365 58.200 -1.153 0.000 0.995 91 S CB 1.163 63.207 63.200 -1.927 0.000 1.058 91 S HN 0.996 nan 8.310 nan 0.000 0.552 92 S N 0.210 115.370 115.700 -0.901 0.000 2.419 92 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 92 S C 0.775 174.772 174.600 -1.004 0.000 1.016 92 S CA 1.090 58.768 58.200 -0.870 0.000 0.974 92 S CB -0.900 61.993 63.200 -0.512 0.000 0.786 92 S HN 0.894 nan 8.310 nan 0.000 0.492 93 D N -0.694 119.264 120.400 -0.737 0.000 2.395 93 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 93 D C -0.416 175.699 176.300 -0.307 0.000 1.146 93 D CA -0.737 53.000 54.000 -0.439 0.000 0.830 93 D CB -1.434 39.233 40.800 -0.221 0.000 0.958 93 D HN 0.617 nan 8.370 nan 0.000 0.501 94 W N 0.101 121.289 121.300 -0.186 0.000 5.121 94 W HA -0.235 4.425 4.660 -0.000 0.000 0.372 94 W C -0.465 176.049 176.519 -0.009 0.000 1.394 94 W CA -0.363 56.912 57.345 -0.116 0.000 0.885 94 W CB -2.319 27.006 29.460 -0.225 0.000 2.520 94 W HN 0.089 nan 8.180 nan 0.000 1.455 95 L N 1.177 122.428 121.223 0.047 0.000 2.395 95 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 95 L C 0.893 178.001 176.870 0.396 0.000 1.133 95 L CA -0.638 54.335 54.840 0.222 0.000 0.812 95 L CB 0.532 42.761 42.059 0.284 0.000 1.125 95 L HN -0.047 nan 8.230 nan 0.000 0.452 96 I N 2.144 122.945 120.570 0.385 0.000 2.499 96 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 96 I C -1.065 175.213 176.117 0.269 0.000 1.048 96 I CA -0.534 61.014 61.300 0.414 0.000 1.062 96 I CB 1.742 39.918 38.000 0.294 0.000 1.238 96 I HN 0.390 nan 8.210 nan 0.000 0.426 97 Y N 4.527 124.973 120.300 0.243 0.000 2.662 97 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 97 Y C -0.312 175.667 175.900 0.132 0.000 1.066 97 Y CA -0.898 57.283 58.100 0.135 0.000 1.116 97 Y CB 2.114 40.599 38.460 0.041 0.000 1.308 97 Y HN 0.450 nan 8.280 nan 0.000 0.502 98 K N -0.908 119.638 120.400 0.243 0.000 2.536 98 K HA 0.779 5.099 4.320 -0.000 0.000 0.269 98 K C -1.627 174.997 176.600 0.039 0.000 0.965 98 K CA -0.914 55.431 56.287 0.096 0.000 0.860 98 K CB 2.414 34.669 32.500 -0.409 0.000 1.423 98 K HN 0.546 nan 8.250 nan 0.000 0.438 99 T N -0.062 114.487 114.554 -0.008 0.000 2.952 99 T HA 0.347 4.697 4.350 -0.000 0.000 0.305 99 T C -0.179 174.485 174.700 -0.061 0.000 1.064 99 T CA -0.185 61.796 62.100 -0.198 0.000 1.008 99 T CB 1.567 70.127 68.868 -0.513 0.000 1.078 99 T HN 0.805 nan 8.240 nan 0.000 0.459 100 T N -0.274 114.231 114.554 -0.082 0.000 3.040 100 T HA 0.241 4.591 4.350 -0.000 0.000 0.266 100 T C 0.169 174.851 174.700 -0.030 0.000 1.005 100 T CA 0.061 62.171 62.100 0.017 0.000 0.906 100 T CB -0.048 68.848 68.868 0.045 0.000 1.082 100 T HN 0.618 nan 8.240 nan 0.000 0.531 101 D N 0.285 120.629 120.400 -0.092 0.000 2.891 101 D HA 0.117 4.757 4.640 -0.000 0.000 0.312 101 D C 0.126 176.424 176.300 -0.003 0.000 1.354 101 D CA -0.744 53.226 54.000 -0.050 0.000 0.838 101 D CB -1.411 39.352 40.800 -0.063 0.000 1.117 101 D HN 0.556 nan 8.370 nan 0.000 0.473 102 H N 0.892 119.845 119.070 -0.196 0.000 2.672 102 H HA -0.293 4.263 4.556 -0.000 0.000 0.325 102 H C -0.496 174.803 175.328 -0.049 0.000 1.158 102 H CA 0.606 56.536 56.048 -0.198 0.000 1.134 102 H CB -1.249 28.523 29.762 0.016 0.000 1.553 102 H HN 0.444 nan 8.280 nan 0.000 0.419 103 Y N -2.438 117.745 120.300 -0.195 0.000 4.604 103 Y HA -0.409 4.141 4.550 -0.000 0.000 0.230 103 Y C 1.704 177.390 175.900 -0.356 0.000 1.066 103 Y CA 1.314 59.211 58.100 -0.338 0.000 1.990 103 Y CB -2.005 36.470 38.460 0.025 0.000 1.619 103 Y HN 0.548 nan 8.280 nan 0.000 0.649 104 Q N 0.250 119.935 119.800 -0.192 0.000 2.049 104 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 104 Q C 1.120 177.008 176.000 -0.188 0.000 0.971 104 Q CA 1.659 57.397 55.803 -0.109 0.000 0.833 104 Q CB 0.261 28.965 28.738 -0.056 0.000 0.896 104 Q HN 0.607 nan 8.270 nan 0.000 0.434 105 T N -2.371 111.962 114.554 -0.367 0.000 2.903 105 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 105 T C -0.937 173.446 174.700 -0.528 0.000 1.093 105 T CA -0.834 61.102 62.100 -0.275 0.000 1.002 105 T CB 1.299 70.101 68.868 -0.110 0.000 1.127 105 T HN -0.027 nan 8.240 nan 0.000 0.488 106 F N 0.918 120.876 119.950 0.014 0.000 2.565 106 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 106 F C 0.498 176.380 175.800 0.137 0.000 1.091 106 F CA -0.701 57.329 58.000 0.049 0.000 0.915 106 F CB 2.780 41.778 39.000 -0.003 0.000 1.208 106 F HN 0.916 nan 8.300 nan 0.000 0.453 107 T N -0.695 114.032 114.554 0.289 0.000 2.861 107 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 107 T C -0.863 173.799 174.700 -0.063 0.000 1.003 107 T CA -1.116 61.064 62.100 0.132 0.000 0.977 107 T CB 1.866 70.728 68.868 -0.010 0.000 0.996 107 T HN 0.646 nan 8.240 nan 0.000 0.448 108 K N 2.523 122.700 120.400 -0.372 0.000 2.350 108 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 108 K C 0.699 177.086 176.600 -0.354 0.000 1.027 108 K CA -0.444 55.342 56.287 -0.835 0.000 0.969 108 K CB 0.264 32.301 32.500 -0.772 0.000 0.954 108 K HN 0.807 nan 8.250 nan 0.000 0.474 109 I N -0.186 120.221 120.570 -0.272 0.000 4.338 109 I HA 0.373 4.543 4.170 -0.000 0.000 0.329 109 I C -0.043 176.044 176.117 -0.049 0.000 1.378 109 I CA -0.620 60.609 61.300 -0.118 0.000 1.170 109 I CB 0.634 38.589 38.000 -0.074 0.000 1.206 109 I HN 0.392 nan 8.210 nan 0.000 0.432 110 R N 0.000 120.468 120.500 -0.054 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.114 56.100 0.024 0.000 0.921 110 R CB 0.000 30.353 30.300 0.088 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535